Adsorption and magnetism of bilayer graphene on the MnO polar surface with oxygen vacancies in the interface: First principles study

Ilyasov, V. V.; Ершов, И. В.; Popova, I. G.; Pham, Khang D.; Nguyen, Chuong V.

doi:10.1016/j.spmi.2018.03.012

Cited by 3 publications

(1 citation statement)

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“…Для системы графен-½С 60 (модель A) было установлено, что фуллерен при любых начальных условиях моделирования связывается с графеном только за счет невалентных (дисперсионных) взаимодействий, при этом минимальное расстояние между фрагментом фуллерена и плоскостью графена оказалось равно 3.27 Å, а энергия адсорбции составила 0.67 эВ. Полученные значения для межатомных расстояний и энергий адсорбции являются типичными для вандерваальсовского взаимодействия [18], что указывает на реализацию механизмов физической адсорбции. В случае системы графен-½С 60 (модель B) наши расчеты предсказывают существование трех стабильных конфигураций, конфигурация с наименьшей полной энергией показана на Рис.…”

Section: результаты и обсуждениеunclassified

First principles study of the atomic and electronic structure in graphene-fullerene hybrid systems

et al. 2020

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The DFT study of atomic and electronic structure of the nanohybrid systems graphene-C 60 as the possible structural elements of graphite-like amorphous carbon formed by pulsed laser evaporation was performed. Various models of the interaction of C 60 fullerene fragments and whole fullerenes with single-layer graphene are considered. The mechanisms of adsorption, the local atomic structure, and the energy spectrum of the considered hybrid systems were studied in the framework of the Kohn-Sham method and the pseudopotential approximation. It is shown that depending on the orientation of the fullerene fragment, as well as on the distance of approach of this fragment relative to the sp 2-carbon plane the fragment can interact with graphene via physisorption mechanism, form different metastable structures, or form closed fullerene-like structures due to the formation of chemical bonds that integrate into the graphene sheet. In this work, we estimated the interatomic distances at the interfaces and the adsorption energy of fullerene fragments on graphene. The calculations showed that the electronic spectrum of the graphene-fullerene system with dispersion interaction in the interface was characterized by the superposition of the electronic states of the graphene sheet and the fullerene fragment separately, as well as by n-doping of the spectrum of this fragment. At the same time, it was demonstrated that the electronic energy spectrum of the integrated structures significantly differed from the spectra of pure graphene as well as С 60 , and was characterized by sp 2-and sp 3-hybridized carbon. The comparison of the calculated graphene-½C 60 spectra with graphene and graphene-C 60 DOS as well as with experimental electron energy loss spectrum of the C 60 and with the differential tunneling current-voltage characteristic of the system graphene / С 60 / Cu was performed. Satisfactory fit was obtained for the calculated data and the experiment.

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Section: результаты и обсуждениеunclassified